4-(2-methoxyacetyl)-N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 842972
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCN(C(=O)COC)CCC3)ccc2)CCN1C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H27N5O4/c1-21-9-12-24(19(21)27)16-6-3-5-15(13-16)20-18(26)23-8-4-7-22(10-11-23)17(25)14-28-2/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,20,26)
• InChIKey: ACFPYAZFJYFCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.115631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67132705
• LogD (pH = 7.4): -0.6713278
• Log P: -0.671327
• 摩尔折射率: 105.5112 cm^3
• 极化性: 39.448544 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.43
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4